1-(2-methylpiperidin-1-yl)ethanol

ID: ALA2262086

PubChem CID: 70006287

Max Phase: Preclinical

Molecular Formula: C8H17NO

Molecular Weight: 143.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(O)N1CCCCC1C

Standard InChI:  InChI=1S/C8H17NO/c1-7-5-3-4-6-9(7)8(2)10/h7-8,10H,3-6H2,1-2H3

Standard InChI Key:  FSTRZBKYZQFYAQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
   13.0542  -24.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7687  -23.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4832  -24.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7687  -22.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4769  -24.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1872  -25.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9041  -24.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9062  -24.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1913  -23.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1890  -22.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2262086

   1-(2-Methylpiperidin-1-yl)ethanol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 143.23

Molecular Weight (Monoisotopic): 143.1310

AlogP: 1.20

#Rotatable Bonds: 1

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.91

CX Basic pKa: 8.88

CX LogP: 1.11

CX LogD: -0.38

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.60

Np Likeness Score: -0.56

References

1. Agarwal A, Awasthi SK, Murthy PK.  (2011)  In vivo antifilarial activity of some cyclic and acylic alcohols,  20  (4): [10.1007/s00044-010-9331-4]

Source

Source(1):

• Scientific Literature